1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene

C13H16ClF — CID 131048394

IUPAC1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene
SMILESCc1cc(F)c(C)c2c1C(C)(C)CC2Cl
InChIInChI=1S/C13H16ClF/c1-7-5-10(15)8(2)11-9(14)6-13(3,4)12(7)11/h5,9H,6H2,1-4H3
InChIKeyJWASEQKBYBZZIF-UHFFFAOYSA-N
MW226.72 g/mol
LogP4.40
Rot. Bonds

About 1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene

1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene (PubChem CID 131048394) has the molecular formula C13H16ClF and a molecular weight of 226.72 g/mol. Its IUPAC name is 1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene.

Molecular Properties

Compound Name1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene
PubChem CID131048394
Molecular FormulaC13H16ClF
Molecular Weight226.72 g/mol
Exact Mass226.09
IUPAC Name1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene
SMILESCc1cc(F)c(C)c2c1C(C)(C)CC2Cl
InChIInChI=1S/C13H16ClF/c1-7-5-10(15)8(2)11-9(14)6-13(3,4)12(7)11/h5,9H,6H2,1-4H3
InChIKeyJWASEQKBYBZZIF-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.72
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S)-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroinden-1-amine
CID 79837290
1-bromo-4,6-difluoro-3,3,7-trimethyl-1,2-dihydroindene
CID 79838360
(1S)-4-chloro-6-fluoro-3,3,7-trimethyl-1,2-dihydroinden-1-amine
CID 81050362
5-chloro-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
CID 79732110
(1S)-6-chloro-3,3,4,7-tetramethyl-1,2-dihydroinden-1-amine
CID 79838335
6-chloro-3,3,4,7-tetramethyl-1,2-dihydroinden-1-amine
CID 79838334
4,7-dibromo-1-chloro-3,3-dimethyl-1,2-dihydroindene
CID 79837589
1,1,3,5,7-pentamethyl-2,3-dihydroinden-4-amine
CID 118480671
1-chloro-3,3,5,6-tetramethyl-1,2-dihydroindene
CID 115483289
(1S)-4-chloro-3,3,6,7-tetramethyl-1,2-dihydroinden-1-amine
CID 115484990
1-bromo-4-chloro-3,3,6,7-tetramethyl-1,2-dihydroindene
CID 115485019
(1R)-3,3,4,6-tetramethyl-1,2-dihydroinden-1-ol
CID 79838530

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene?
The IUPAC name of 1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene (CID 131048394) is 1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene.
What is the SMILES notation for 1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene?
The canonical SMILES for 1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene is Cc1cc(F)c(C)c2c1C(C)(C)CC2Cl.
What is the InChIKey of 1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene?
The InChIKey is JWASEQKBYBZZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF/c1-7-5-10(15)8(2)11-9(14)6-13(3,4)12(7)11/h5,9H,6H2,1-4H3.
What are the key properties of 1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene?
1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene has a molecular weight of 226.72 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-fluoro-3,3,4,7-tetramethyl-1,2-dihydroindene is sourced from PubChem (CID 131048394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).